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3-Methoxy-2-Propenenitrile
CAS: 60838-50-8 | C4H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60838-50-8
Molecular Formula:
C4H5NO
Molecular Mass:
83.09 g/mol
Names and Synonyms:
3-Methoxy-2-Propenenitrile
2-Propenenitrile, 3-methoxy-
Acrylonitrile, 3-methoxy-
3-Methoxy-2-propenenitrile
3-Methoxyacrylonitrile
β-Methoxyacrylonitrile
Identifiers:
SMILES:
COC=CC#N
InChI:
InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.09 g/mol | CAS Common Chemistry |
| 83.09000000000002 g/mol | RDKit | |
| 83.03711378 g/mol | RDKit | |
| InChI Key | InChIKey=IPCRTSDORDQHRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Canonical SMILES | N#CC=COC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3 | CAS Common Chemistry |
| Name | 3-Methoxy-2-propenenitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 0.67008 | RDKit |
| Molar Refractivity | 21.761999999999993 | RDKit |
